Platinum testbeds: interaction with oxygen. Academic Article

abstract

• We develop testbeds to study catalytic reactions modeled using the minimum number of platinum atoms needed to have an acceptable description of the chemistry on a realistic platinum surface that may include the contribution from a bulk continuum or may simply represent a local site on a nanocluster. In this particular case, the requirement is that a stable cluster may be connected to a stable bulk with equivalent highest occupied molecular orbital and Fermi level, respectively. We focus our work on the interaction of platinum clusters with molecular oxygen, which yields a complex cluster-molecule with fully delocalized molecular orbitals in the neighborhood of the Fermi energy of platinum, responsible for the interesting catalytic behavior of this material.

authors

• Balbuena, Perla
• Seminario, Jorge

published proceedings

• J Phys Chem A

author list (cited authors)

• Saenz, L. R., Balbuena, P. B., & Seminario, J. M.

citation count

• 9

complete list of authors

• Saenz, Lina R||Balbuena, Perla B||Seminario, Jorge M

publication date

• November 2006

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 0306 Physical Chemistry (incl. Structural)

PubMed Central ID

• 17064185

Digital Object Identifier (DOI)

• 10.1021/jp064691i

start page

• 11968

end page

• 11974

volume

• 110

issue

• 43

URL

• http://dx.doi.org/10.1021/jp064691i